Ab initio molecular dynamics simulations and experimental speciation study of levofloxacin under different pH conditions-Reference-Cited by-同舟云学术

Ab initio molecular dynamics simulations and experimental speciation study of levofloxacin under different pH conditions

Published:2021 Issue:42 Volume:23 Page:24403-24412
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Previti Emanuele¹,Foti Claudia¹^ORCID,Giuffrè Ottavia¹^ORCID,Saija Franz²,Sponer Jiri³,Cassone Giuseppe²^ORCID

Affiliation:

1. Dipartimento di Scienze Chimiche, Biologiche, Farmaceutiche ed Ambientali, Università degli Studi di Messina, Salita Sperone 31, 98166 Messina, Italy

2. Institute for Chemical-Physical Processes, National Research Council of Italy (IPCF-CNR), Viale Stagno d’Alcontres 37, 98158 Messina, Italy

3. Institute of Biophysics of the Czech Academy of Sciences (IBP-CAS), Kràlovopolskà 135, 61265 Brno, Czechia

Abstract

By means of ab initio molecular dynamics simulations we characterize the behaviour of the water solvation shells as well as the (de)protonation mechanisms, here we present the unprecedented quantum-based simulation of levofloxacin in aqueous environments.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D1CP03942C

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1. Levofloxacin for the treatment of respiratory tract infections

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